CID 44754911

375368-94-8

Structural Information

Molecular Formula
C11H12BrFO2
SMILES
CC(C)(C)OC(=O)C1=CC(=C(C=C1)F)Br
InChI
InChI=1S/C11H12BrFO2/c1-11(2,3)15-10(14)7-4-5-9(13)8(12)6-7/h4-6H,1-3H3
InChIKey
MUGCZCJMBJFCIX-UHFFFAOYSA-N
Compound name
tert-butyl 3-bromo-4-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

274.00046 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.00774 152.5
[M+Na]+ 296.98968 164.6
[M-H]- 272.99318 158.0
[M+NH4]+ 292.03428 173.0
[M+K]+ 312.96362 154.0
[M+H-H2O]+ 256.99772 152.2
[M+HCOO]- 318.99866 171.1
[M+CH3COO]- 333.01431 195.0
[M+Na-2H]- 294.97513 158.0
[M]+ 273.99991 172.1
[M]- 274.00101 172.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe